1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide

C23H31IN6O — CID 111304784

About 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111304784) has the molecular formula C23H31IN6O and a molecular weight of 534.45 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111304784
• Molecular Formula: C23H31IN6O
• Molecular Weight: 534.45 g/mol
• Exact Mass: 534.16
• IUPAC Name: 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccccc1-n1ccnc1)NCC(c1ccco1)N1CCCCC1.I
• InChI: InChI=1S/C23H30N6O.HI/c1-24-23(26-16-19-8-3-4-9-20(19)29-14-11-25-18-29)27-17-21(22-10-7-15-30-22)28-12-5-2-6-13-28;/h3-4,7-11,14-15,18,21H,2,5-6,12-13,16-17H2,1H3,(H2,24,26,27);1H
• InChIKey: FUWVKQJHVUZUJT-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 70.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.45
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111304784) is 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccccc1-n1ccnc1)NCC(c1ccco1)N1CCCCC1.I.

What is the InChIKey of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide?

The InChIKey is FUWVKQJHVUZUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O.HI/c1-24-23(26-16-19-8-3-4-9-20(19)29-14-11-25-18-29)27-17-21(22-10-7-15-30-22)28-12-5-2-6-13-28;/h3-4,7-11,14-15,18,21H,2,5-6,12-13,16-17H2,1H3,(H2,24,26,27);1H.

What are the key properties of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide?

1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 534.45 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111304784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).